MMsINC Database Search


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MMsINC code: MMs01687744

Type: Neutral
Formula: C₂₁H₁₆N₂O₅

SMILES:

O1c2c(ccc(NC(=O)C(N3C(=O)c4c(cccc4)C3=O)C)c2)C(=CC1=O)C

InChI:

InChI=1/C21H16N2O5/c1-11-9-18(24)28-17-10-13(7-8-14(11)17)22-19(25)12(2)23-20(26)15-5-3-4-6-16(15)21(23)27/h3-10,12H,1-2H3,(H,22,25)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3136 kcal/mol

Physical Properties
Molecular Weight: 376.368 g/mol	logS: -5.97489	SlogP: 2.6321	Reactive groups: 0

Topological Properties
Globularity: 0.0545764	Sterimol/B1: 3.46537	Sterimol/B2: 4.81483	Sterimol/B3: 5.4304
Sterimol/B4: 5.55965	Sterimol/L: 18.0259

Surface and Volume Properties
Accessible surface: 613.252	Positive charged surface: 323.539	Negative charged surface: 289.713	Volume: 336.125
Hydrophobic surface: 435.579	Hydrophilic surface: 177.673

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.